Hybridization and Ionic Character in CH3Cl

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Abstract
The quadrupole coupling constant and dipole moment of the CH3Cl molecule have been investigated as functions of the hybridization and ionic character. It is found that somewhat different results are obtained if one includes the effect of overlap in calculating the quadrupole coupling constant. The inclusion of overlap is contrary to the usual assumption that the quadrupole coupling constant arising from a purely covalent chlorine p bond is the same as the quadrupole coupling constant of a free chlorine atom. The results suggest that more s hybridization of the chlorine bonding wave function occurs than is assumed by Townes and Dailey and there is some indication of the occurrence of an appreciable amount of 3d character in this function. No precise assignment of values for the ionic character and hybridization appeared feasible.

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